ChemSpider 2D Image | 5-{[(17R,20S)-17-Benzyl-20-isopropyl-2-methyl-6,15,18-trioxo-5,6,7,8,9,10,13,14,15,16,17,18,19,20-tetradecahydro[1,2,4]triazolo[5,1-f][1,4,7,10,14]pentaazacyclooctadecin-11(12H)-yl]carbonyl}-1-methyl- 1H-pyrrole-3-carbonitrile | C32H41N9O4

5-{[(17R,20S)-17-Benzyl-20-isopropyl-2-methyl-6,15,18-trioxo-5,6,7,8,9,10,13,14,15,16,17,18,19,20-tetradecahydro[1,2,4]triazolo[5,1-f][1,4,7,10,14]pentaazacyclooctadecin-11(12H)-yl]carbonyl}-1-methyl- 1H-pyrrole-3-carbonitrile

  • Molecular FormulaC32H41N9O4
  • Average mass615.726 Da
  • Monoisotopic mass615.328125 Da
  • ChemSpider ID71270829

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Pyrrole-3-carbonitrile, 1-methyl-5-[[(17R,20S)-5,6,7,8,9,10,13,14,15,16,17,18,19,20-tetradecahydro-2-methyl-20-(1-methylethyl)-6,15,18-trioxo-17-(phenylmethyl)[1,2,4]triazolo[5,1-f][1,4,7,10,14]pen taazacyclooctadecin-11(12H)-yl]carbonyl]- [ACD/Index Name]
5-{[(17R,20S)-17-Benzyl-20-isopropyl-2-methyl-6,15,18-trioxo-5,6,7,8,9,10,13,14,15,16,17,18,19,20-tetradecahydro[1,2,4]triazolo[5,1-f][1,4,7,10,14]pentaazacyclooctadecin-11(12H)-yl]carbonyl}-1-methyl- 1H-pyrrol-3-carbonitril [German] [ACD/IUPAC Name]
5-{[(17R,20S)-17-Benzyl-20-isopropyl-2-methyl-6,15,18-trioxo-5,6,7,8,9,10,13,14,15,16,17,18,19,20-tetradecahydro[1,2,4]triazolo[5,1-f][1,4,7,10,14]pentaazacyclooctadecin-11(12H)-yl]carbonyl}-1-methyl- 1H-pyrrole-3-carbonitrile [ACD/IUPAC Name]
5-{[(17R,20S)-17-Benzyl-20-isopropyl-2-méthyl-6,15,18-trioxo-5,6,7,8,9,10,13,14,15,16,17,18,19,20-tétradécahydro[1,2,4]triazolo[5,1-f][1,4,7,10,14]pentaazacyclooctadécin-11(12H)-yl]carbonyl}-1-méthyl- 1H-pyrrole-3-carbonitrile [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.649
Molar Refractivity: 171.6±0.5 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -2.40
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.73
ACD/LogD (pH 7.4): 0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.76
Polar Surface Area: 167 Å2
Polarizability: 68.0±0.5 10-24cm3
Surface Tension: 53.2±7.0 dyne/cm
Molar Volume: 470.9±7.0 cm3

Click to predict properties on the Chemicalize site


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